(1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol

C13H17NO4 — CID 134857968

IUPAC(1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
SMILESOC[C@@H](O)[C@H]1C(O)=CCON1Cc1ccccc1
InChIInChI=1S/C13H17NO4/c15-9-12(17)13-11(16)6-7-18-14(13)8-10-4-2-1-3-5-10/h1-6,12-13,15-17H,7-9H2/t12-,13-/m1/s1
InChIKeyLIXIOWDZUYTJDK-CHWSQXEVSA-N
MW251.28 g/mol
LogP0.60
Rot. Bonds4

About (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol

(1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol (PubChem CID 134857968) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
PubChem CID134857968
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
SMILESOC[C@@H](O)[C@H]1C(O)=CCON1Cc1ccccc1
InChIInChI=1S/C13H17NO4/c15-9-12(17)13-11(16)6-7-18-14(13)8-10-4-2-1-3-5-10/h1-6,12-13,15-17H,7-9H2/t12-,13-/m1/s1
InChIKeyLIXIOWDZUYTJDK-CHWSQXEVSA-N
XLogP0.60
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol with MolForge

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Related Compounds

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(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
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(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
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(1S,2S,3S,6R)-6-(benzylamino)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
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CID 10857488
1-[Benzyl(hydroxy)amino]hex-5-ene-2,3-diol
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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol (CID 134857968) is (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol is OC[C@@H](O)[C@H]1C(O)=CCON1Cc1ccccc1.
What is the InChIKey of (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
The InChIKey is LIXIOWDZUYTJDK-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17NO4/c15-9-12(17)13-11(16)6-7-18-14(13)8-10-4-2-1-3-5-10/h1-6,12-13,15-17H,7-9H2/t12-,13-/m1/s1.
What are the key properties of (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
(1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol has a molecular weight of 251.28 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol is sourced from PubChem (CID 134857968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).